Hi,
I am involved on a new project about calculation of permeabilities, diffusion constants and solubilities of small molecules and alcanes through a chemically modified polymer matrix. After some bibliographic research I have found a couple of methods widely used to predict/calculate these properties, TSA approach and cohesive energy method. It seems that for the TSA method, there was some scripts from Accelrys available on INSIGHTII, gsdiff and gsnet. Perhaps, it would be interesting to be able to do the same with MS4.3 and see which one gives more accurate results, TSA or Cohesive E.?.
As usual any idea(comment will be very much appreciated.
Thanks for reading
JAvier
I am involved on a new project about calculation of permeabilities, diffusion constants and solubilities of small molecules and alcanes through a chemically modified polymer matrix. After some bibliographic research I have found a couple of methods widely used to predict/calculate these properties, TSA approach and cohesive energy method. It seems that for the TSA method, there was some scripts from Accelrys available on INSIGHTII, gsdiff and gsnet. Perhaps, it would be interesting to be able to do the same with MS4.3 and see which one gives more accurate results, TSA or Cohesive E.?.
As usual any idea(comment will be very much appreciated.
Thanks for reading
JAvier
